6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one

C51H80N2O2 — CID 123238591

IUPAC6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCC)c3cc(CC)ccc32)c2ccc(CC)cc21
InChIInChI=1S/C51H80N2O2/c1-7-13-17-21-23-27-31-43(29-25-20-16-10-4)39-53-47-37-41(12-6)33-35-45(47)49(51(53)55)48-44-34-32-40(11-5)36-46(44)52(50(48)54)38-42(28-24-19-15-9-3)30-26-22-18-14-8-2/h32-37,42-43H,7-31,38-39H2,1-6H3
InChIKeyDCJZCIYPOQXPHG-UHFFFAOYSA-N
MW753.21 g/mol
LogP14.70
Rot. Bonds29

About 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one

6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one (PubChem CID 123238591) has the molecular formula C51H80N2O2 and a molecular weight of 753.21 g/mol. Its IUPAC name is 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one.

Molecular Properties

Compound Name6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
PubChem CID123238591
Molecular FormulaC51H80N2O2
Molecular Weight753.21 g/mol
Exact Mass752.62
IUPAC Name6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCC)c3cc(CC)ccc32)c2ccc(CC)cc21
InChIInChI=1S/C51H80N2O2/c1-7-13-17-21-23-27-31-43(29-25-20-16-10-4)39-53-47-37-41(12-6)33-35-45(47)49(51(53)55)48-44-34-32-40(11-5)36-46(44)52(50(48)54)38-42(28-24-19-15-9-3)30-26-22-18-14-8-2/h32-37,42-43H,7-31,38-39H2,1-6H3
InChIKeyDCJZCIYPOQXPHG-UHFFFAOYSA-N
XLogP14.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.21
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
CID 89197009
CID 89197009
(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
CID 177397528
(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
CID 118667959
(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
CID 162717852
(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140831348
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione
CID 89495674
(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 176730904
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one?
The IUPAC name of 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one (CID 123238591) is 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one.
What is the SMILES notation for 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one?
The canonical SMILES for 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one is CCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCC)c3cc(CC)ccc32)c2ccc(CC)cc21.
What is the InChIKey of 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one?
The InChIKey is DCJZCIYPOQXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80N2O2/c1-7-13-17-21-23-27-31-43(29-25-20-16-10-4)39-53-47-37-41(12-6)33-35-45(47)49(51(53)55)48-44-34-32-40(11-5)36-46(44)52(50(48)54)38-42(28-24-19-15-9-3)30-26-22-18-14-8-2/h32-37,42-43H,7-31,38-39H2,1-6H3.
What are the key properties of 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one?
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one has a molecular weight of 753.21 g/mol, XLogP of 14.70, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one is sourced from PubChem (CID 123238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).